2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

C10H12BrNO2S — CID 3289293

IUPAC2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyQZGWXEMBSFZEBK-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.09
Rot. Bonds5

About 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid (PubChem CID 3289293) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
PubChem CID3289293
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyQZGWXEMBSFZEBK-UHFFFAOYSA-N
XLogP2.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
CID 107773669
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
2-amino-3-(1,2-oxazol-4-ylmethylsulfanyl)propanoic acid
CID 60869400
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid (CID 3289293) is 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid is NC(CSCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid?
The InChIKey is QZGWXEMBSFZEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14).
What are the key properties of 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid?
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3289293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).